Geometry & MOs

Info

ID:	34646
PubChem CID:	7978772
Reduced:	ClN3O3C21H26 (1)
Stoich.:	AB3C3D21E26 (1)
Weight, g/mol:	400.130218
ΔH_f, kcal/mol:	-91.07
Dipole, Da:	1.55
IP(EA), eV:	-8.55(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)/C=C/C(=O)O[C@@H](C)C(=O)NC2=CC=C(C=C2)C)Cl

DOS

IR

Vibrations